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1184973-36-1 molecular structure
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5-(2H3)methyl-5-propyl-1,3-dioxan-2-one

ChemBase ID: 173945
Molecular Formular: C8H14O3
Molecular Mass: 158.19496
Monoisotopic Mass: 158.09429431
SMILES and InChIs

SMILES:
C1OC(=O)OCC1(CCC)C
Canonical SMILES:
CCCC1(C)COC(=O)OC1
InChI:
InChI=1S/C8H14O3/c1-3-4-8(2)5-10-7(9)11-6-8/h3-6H2,1-2H3
InChIKey:
QPAWSFWKAUAJKW-UHFFFAOYSA-N

Cite this record

CBID:173945 http://www.chembase.cn/molecule-173945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2H3)methyl-5-propyl-1,3-dioxan-2-one
IUPAC Traditional name
5-(2H3)methyl-5-propyl-1,3-dioxan-2-one
Synonyms
Carbonic Acid 2-(Methyl-d3)-2-propyltrimethylene-d3 Ester
NSC 65885-d3
5-Methyl-5-propyl-2-dioxanone-d3
CAS Number
1184973-36-1
PubChem SID
164229855
PubChem CID
71434116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M320577 external link Add to cart
PubChem 71434116 external link
Data Source Data ID Price
TRC
M320577 external link Add to cart Please log in.
Data Source Data ID
PubChem 71434116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2910867  LogD (pH = 7.4) 2.2910867 
Log P 2.2910867  Molar Refractivity 39.8941 cm3
Polarizability 16.226404 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Colourless Oil expand Show data source
Boiling Point
90-93°C@0.02mm expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M320577 external link
A deuterated intermediate in the synthesis of Carisoprodol.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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